3-[[[(4S)-4-carboxy-4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoyl]amino]methyl]benzoic acid

C37H54N2O8 — CID 46837787

About 3-[[[(4S)-4-carboxy-4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoyl]amino]methyl]benzoic acid

3-[[[(4S)-4-carboxy-4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoyl]amino]methyl]benzoic acid (PubChem CID 46837787) has the molecular formula C37H54N2O8 and a molecular weight of 654.85 g/mol. Its IUPAC name is 3-[[[(4S)-4-carboxy-4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[[(4S)-4-carboxy-4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoyl]amino]methyl]benzoic acid
• PubChem CID: 46837787
• Molecular Formula: C37H54N2O8
• Molecular Weight: 654.85 g/mol
• Exact Mass: 654.39
• IUPAC Name: 3-[[[(4S)-4-carboxy-4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoyl]amino]methyl]benzoic acid
• SMILES: C[C@H](CCC(=O)N[C@@H](CCC(=O)NCc1cccc(C(=O)O)c1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C37H54N2O8/c1-21(7-11-32(43)39-29(35(46)47)10-12-31(42)38-20-22-5-4-6-23(17-22)34(44)45)26-8-9-27-33-28(14-16-37(26,27)3)36(2)15-13-25(40)18-24(36)19-30(33)41/h4-6,17,21,24-30,33,40-41H,7-16,18-20H2,1-3H3,(H,38,42)(H,39,43)(H,44,45)(H,46,47)/t21-,24+,25-,26-,27+,28+,29+,30-,33+,36+,37-/m1/s1
• InChIKey: UZMOCNIKTZIDSX-REGSAFRSSA-N
• XLogP: 4.76
• TPSA: 173.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.85
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[[(4S)-4-carboxy-4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoyl]amino]methyl]benzoic acid?

The IUPAC name of 3-[[[(4S)-4-carboxy-4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoyl]amino]methyl]benzoic acid (CID 46837787) is 3-[[[(4S)-4-carboxy-4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoyl]amino]methyl]benzoic acid.

What is the SMILES notation for 3-[[[(4S)-4-carboxy-4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoyl]amino]methyl]benzoic acid?

The canonical SMILES for 3-[[[(4S)-4-carboxy-4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoyl]amino]methyl]benzoic acid is C[C@H](CCC(=O)N[C@@H](CCC(=O)NCc1cccc(C(=O)O)c1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 3-[[[(4S)-4-carboxy-4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoyl]amino]methyl]benzoic acid?

The InChIKey is UZMOCNIKTZIDSX-REGSAFRSSA-N. The full InChI is InChI=1S/C37H54N2O8/c1-21(7-11-32(43)39-29(35(46)47)10-12-31(42)38-20-22-5-4-6-23(17-22)34(44)45)26-8-9-27-33-28(14-16-37(26,27)3)36(2)15-13-25(40)18-24(36)19-30(33)41/h4-6,17,21,24-30,33,40-41H,7-16,18-20H2,1-3H3,(H,38,42)(H,39,43)(H,44,45)(H,46,47)/t21-,24+,25-,26-,27+,28+,29+,30-,33+,36+,37-/m1/s1.

What are the key properties of 3-[[[(4S)-4-carboxy-4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoyl]amino]methyl]benzoic acid?

3-[[[(4S)-4-carboxy-4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoyl]amino]methyl]benzoic acid has a molecular weight of 654.85 g/mol, XLogP of 4.76, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(4S)-4-carboxy-4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 46837787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).